GENERAL INFO

Title: 000155205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -726.860649679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1838 -0.3782 -2.5289 5.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4876 -95.7863 -103.2044 -0.5016 5.4993 0.7415

JOB |

Energies

Energy Value Units
SCF Done: -726.860646839 Eh
Zero-point correction 0.271415 Eh
Thermal correction to Energy 0.286380 Eh
Thermal correction to Enthalpy 0.287324 Eh
Thermal correction to Gibbs Free Energy 0.229208 Eh
Sum of electronic and zero-point Energies -726.589232 Eh
Sum of electronic and thermal Energies -726.574267 Eh
Sum of electronic and thermal Enthalpies -726.573322 Eh
Sum of electronic and thermal Free Energies -726.631439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2981 1.4241 1.8192 5.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5224 -95.4715 -104.6110 -1.9775 -2.2855 1.1548

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